MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03918980

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)CC(N)C(O)=O)CC(C)C

InChI:

InChI=1/C10H18N2O5/c1-5(2)3-7(10(16)17)12-8(13)4-6(11)9(14)15/h5-7H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8013 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.88749	SlogP: -0.5961	Reactive groups: 0

Topological Properties
Globularity: 0.121307	Sterimol/B1: 2.25595	Sterimol/B2: 2.81692	Sterimol/B3: 4.79437
Sterimol/B4: 6.86748	Sterimol/L: 13.6647

Surface and Volume Properties
Accessible surface: 481.778	Positive charged surface: 314.385	Negative charged surface: 167.393	Volume: 227.25
Hydrophobic surface: 176.719	Hydrophilic surface: 305.059

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03918981
SIAL-ZINC04533965